In [1]:
import pandas as pd

import numpy as np
In [2]:
import tensorflow as tf
In [3]:
import torch 
import torch.nn as nn

import pickle
import os
import random
from time import time

from sklearn.manifold import TSNE
import matplotlib.pyplot as plt
In [4]:
!! unzip data.zip
Out[4]:
['Archive:  data.zip',
 '   creating: data/',
 '  inflating: data/nice_embed_tsne.csv  ',
 '  inflating: data/acid_properties.csv  ',
 '  inflating: data/family_classification_sequences.tab  ',
 '  inflating: data/family_classification_metadata.tab  ']
In [5]:
seq_df = pd.read_table('data/family_classification_sequences.tab')
seq_df.head()
Out[5]:
Sequences
0 MAFSAEDVLKEYDRRRRMEALLLSLYYPNDRKLLDYKEWSPPRVQV...
1 MSIIGATRLQNDKSDTYSAGPCYAGGCSAFTPRGTCGKDWDLGEQT...
2 MQNPLPEVMSPEHDKRTTTPMSKEANKFIRELDKKPGDLAVVSDFV...
3 MDSLNEVCYEQIKGTFYKGLFGDFPLIVDKKTGCFNATKLCVLGGK...
4 MEAKNITIDNTTYNFFKFYNINQPLTNLKYLNSERLCFSNAVMGKI...
In [10]:
def make_codones(sseq):
    crop = len(sseq) % 3
    cropped_seq = sseq[:-crop] if crop > 0 else sseq

    return [cropped_seq[i:i+3] for i in range(0, len(cropped_seq), 3)]

def seq_to3(seq):
    splittings = [make_codones(seq[i:]) for i in range(3)]
    return splittings

def create_all_codones(df):
    codones = []

    for i in range(df.shape[0]):
        row = df.iloc[i, :][0]
        codones.extend(seq_to3(row))
    return codones
In [11]:
def read_or_create(read_path, producer):
    if os.path.isfile(read_path):
        print('reading', read_path)
        with open(read_path, 'rb') as fp:
            return pickle.load(fp)
    result = producer()
    print('saving', read_path)
    with open(read_path, 'wb') as fp:
        pickle.dump(result, fp)
    return result
In [12]:
all_codones = read_or_create(read_path='data/all_codones.pickle',
                             producer= lambda: create_all_codones(seq_df))
reading data/all_codones.pickle
In [13]:
def generate_sample(index_words_list, context_window_size):
    """ Form training pairs according to the skip-gram model. """
    for index_words in index_words_list:
        for index, center in enumerate(index_words):
            context = random.randint(1, context_window_size)
            # get a random target before the center word
            for target in index_words[max(0, index - context): index]:
                yield center, target
            # get a random target after the center wrod
            for target in index_words[index + 1: index + context + 1]:
                yield center, target


def get_batch(iterator, batch_size):
    """ Group a numerical stream into batches and yield them as Numpy arrays. """
    while True:
        center_batch = np.zeros(batch_size, dtype=np.int32)
        target_batch = np.zeros(batch_size, dtype=np.int32)
        for index in range(batch_size):
            center_batch[index], target_batch[index] = next(iterator)
        yield center_batch, target_batch


def flatten(x):
    return [item for sublist in x for item in sublist]


def cod_to_dict(cod, dictionary):
    return [dictionary[key] for key in cod]

def make_dictionary(all_codones):
    flat_codones = flatten(all_codones)
    unique_codones = set(flat_codones)
    dictionary = {cod: i for i, cod in enumerate(unique_codones)}
    return dictionary

def process_data(all_codones, dictionary, batch_size, skip_window):
    cod_dicts = [cod_to_dict(cod, dictionary) for cod in all_codones]
    single_gen = generate_sample(cod_dicts, context_window_size=skip_window)
    batch_gen = get_batch(single_gen, batch_size=batch_size)
    return batch_gen

def encode_one_hot(indices, vocab_size, long=False):
    res = np.zeros((vocab_size, indices.shape[0]))
    for i, ind in enumerate(indices):
        res[ind][i] = 1.0
    return torch.LongTensor(res)if long else torch.Tensor(res) 
In [14]:
dictionary = make_dictionary(all_codones)
In [117]:
BATCH_SIZE = 128
SKIP_WINDOW = 12  # the context window

batch_gen = process_data(all_codones, dictionary, BATCH_SIZE, SKIP_WINDOW)
In [118]:
######################
In [242]:
class SkipGram(nn.Module):
    def __init__(self, vocab_size, embed_size, batch_size, num_sampled, learning_rate):
        super(SkipGram, self).__init__()
        self.vocab_size = vocab_size
        self.embed_size = embed_size
        self.batch_size = batch_size
        self.num_sampled = num_sampled
        self.lr = learning_rate
        
        self.embed_matrix = nn.Embedding(self.vocab_size, self.embed_size, sparse=True)
        self.embed_matrix.weight = nn.Parameter(torch.FloatTensor(self.vocab_size, self.embed_size).uniform_(-1, 1))
        
        self.not_embed_matrix = nn.Embedding(self.vocab_size, self.embed_size, sparse=True)
        self.not_embed_matrix.weight = nn.Parameter(torch.FloatTensor(self.vocab_size, self.embed_size).uniform_(-1, 1))
                
        self.optimizer = torch.optim.SparseAdam(self.parameters(), lr=learning_rate)
#         self.optimizer = torch.optim.SGD(self.parameters(), lr=learning_rate)
        
    def forward(self, x):
        centers = x[0]
        targets = x[1]
        noise = torch.autograd.Variable(torch.Tensor(self.batch_size, self.num_sampled)\
                                        .uniform_(0, self.vocab_size - 1).long())
        
        centers_emb = self.embed_matrix(centers)
        targets_ebm2 = self.not_embed_matrix(targets)
        noise_emb = self.not_embed_matrix(noise)
        
        main_loss = (centers_emb * targets_ebm2).sum(1).squeeze().sigmoid().log()
        noise_loss = torch.bmm(noise_emb, centers_emb.unsqueeze(2)).neg().sigmoid().log().sum(1).squeeze()
        loss = main_loss + noise_loss
        
        return -loss.sum() / self.batch_size
        
In [256]:
VOCAB_SIZE = 9424
EMBED_SIZE = 100  # dimension of the word embedding vectors
NUM_SAMPLED = 2  # Number of negative examples to sample.
LEARNING_RATE = 2 * 1e-5
# LEARNING_RATE = 0.2
EPOCHS = 10
NUM_TRAIN_STEPS = int(sample_len / BATCH_SIZE * EPOCHS)
SKIP_STEP = 100
SAVE_STEP = 3000

model = SkipGram(VOCAB_SIZE, EMBED_SIZE, BATCH_SIZE, NUM_SAMPLED, LEARNING_RATE)
In [257]:
# model.load_state_dict(state_dict=torch.load("./nce_best_loss_0.9.pth.tar")["model"])
model.load_state_dict(state_dict=states)
In [212]:
######################
In [213]:
def make_dir(path):
    """ Create a directory if there isn't one already. """
    try:
        os.mkdir(path)
    except OSError:
        pass
    
import shutil
def save_checkpoint(state, is_best, filename='checkpoint_nce.pth.tar'):
    torch.save(state, filename)
    if is_best:
        shutil.copyfile(filename, 'model_nce_best.pth.tar')
In [252]:
def train_model(model, batch_gen, num_train_steps, learning_rate, skip_step):
    total_loss = 0.0  
    initial_step = 0
    best_loss = np.Inf
    for index in range(initial_step, initial_step + num_train_steps):
        centers, targets = next(batch_gen)  
        centers = torch.LongTensor(centers)  
        targets = torch.LongTensor(targets)
        
        model.optimizer.zero_grad()
        loss = model.forward((centers, targets))
        loss.backward()
        model.optimizer.step()

        total_loss += loss.item()
        
        if (index + 1) % skip_step == 0:
            average_loss = total_loss / skip_step
            print('Average loss at step {}: {:5.1f}'.format(index, average_loss))
            is_best = average_loss < best_loss
            if is_best:
                best_loss = average_loss
            if (index + 1) % SAVE_STEP == 0:
                save_checkpoint({
                'batch': index + 1,
                'model': model.state_dict(),
                'batch_loss': average_loss,
                'best_loss': best_loss,
                'optimizer' : model.optimizer.state_dict(),
            }, is_best)
            total_loss = 0.0
        
    final_embed_matrix = model.embed_matrix.weight
    return final_embed_matrix
In [ ]:
final_embed_matrix = train_model(model, batch_gen, NUM_TRAIN_STEPS, LEARNING_RATE, SKIP_STEP)
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In [4]:
saved = torch.load("./checkpoint_nce.pth.tar")
In [5]:
saved["batch_loss"]
Out[5]:
1.6459444308280944
In [6]:
final_embed_matrix = saved["model"]["embed_matrix.weight"]
In [7]:
tsne = TSNE(n_components=2, random_state=23)
XX = tsne.fit_transform(final_embed_matrix.detach())
In [15]:
tsne_df = pd.DataFrame(XX, columns=['x0', 'x1'])
unique_codones = sorted(dictionary, key=dictionary.get)
tsne_df['codone'] = list(unique_codones)
tsne_df.head()
Out[15]:
x0 x1 codone
0 5.041409 18.158710 TYN
1 26.973711 23.608444 VDH
2 -42.263088 3.587888 NXS
3 2.751399 -39.655048 WAF
4 -29.252960 20.074591 RQR
In [16]:
def plot_tsne_df(df):
    plt.figure(figsize=(15, 10))
    plt.title('unlabeled encoding', fontsize=20)
    plt.scatter(df.x0, df.x1, s=10)
    plt.show()
In [17]:
plot_tsne_df(tsne_df)
In [18]:
filename = 'data/acid_properties.csv'
props = pd.read_csv(filename)
In [19]:
######################
In [20]:
def acid_dict(some_c, props):
    prop_by_letter = [props[props.acid == let].iloc[:, 1:] for let in some_c]   
    df_concat = pd.concat(prop_by_letter)
    res = df_concat.mean()
    dres = dict(res)
    dres['acid'] = some_c
    return dres
In [21]:
save_path = 'data/all_acid_dicts.pickle'
producer = lambda: [acid_dict(some_c, props) for some_c in tsne_df.codone]
all_acid_dicts = read_or_create(save_path, producer)
reading data/all_acid_dicts.pickle
In [22]:
all_acid_df = pd.DataFrame(all_acid_dicts)
all_acid_df.head()
Out[22]:
acid hydrophobicity mass number_of_atoms volume
0 DGG -1.433333 76.396667 12.000000 77.100000
1 WEC -0.633333 139.488933 20.000000 158.233333
2 QIC 1.166667 114.809900 18.666667 139.666667
3 HIE -0.733333 126.470300 20.333333 152.766667
4 HIP -0.100000 115.804033 19.666667 144.200000
In [23]:
final_df = all_acid_df.join(tsne_df.set_index('codone'), on='acid')
final_df.head()
Out[23]:
acid hydrophobicity mass number_of_atoms volume x0 x1
0 DGG -1.433333 76.396667 12.000000 77.100000 1.145444 19.600924
1 WEC -0.633333 139.488933 20.000000 158.233333 34.693008 13.960428
2 QIC 1.166667 114.809900 18.666667 139.666667 -8.405204 -13.001018
3 HIE -0.733333 126.470300 20.333333 152.766667 5.201958 -11.678155
4 HIP -0.100000 115.804033 19.666667 144.200000 0.633364 -5.237406
In [24]:
def plot_embedding_properties(final_df):
    plt.figure(figsize=(25, 20))
    for i, p in enumerate(['hydrophobicity', 'mass', 'number_of_atoms', 'volume']):
        plt.subplot(2,2,i+1)
        plt.title(p, fontsize=25)
        plt.scatter(final_df.x0, final_df.x1, c=final_df[p], s=10)
    plt.show()
In [25]:
plot_embedding_properties(final_df)
In [28]:
######################
In [29]:
filename = 'data/nice_embed_tsne.csv'
gensim_tsne_df = pd.read_csv(filename, index_col=0)
gensim_tsne_df.columns = ['x0', 'x1', 'codone']
In [30]:
plot_tsne_df(gensim_tsne_df)
In [31]:
final_df_nice = all_acid_df.join(gensim_tsne_df.set_index('codone'), on='acid')
In [32]:
plot_embedding_properties(final_df_nice)

Homework

  • Implement in Pytorch and fine-tune this SkipGramModel to archive better embedding for amino acids codones.
  • Visualize your space in the similar style as on the bottom example.
  • Visualize 3D T-SNE in TensorboardX

Article with the original research can be found here http://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0141287&type=printable

Bonus task(no credit): visualize your embedding space in similar manner as minst example: https://www.tensorflow.org/versions/r0.12/how_tos/embedding_viz/

In [ ]:
soft deadline: 14.10.2018 at 23.59

hard deadline: 17.01.2018 at 23.59